Ali Emre Genç

2 Questions 12 Answers 0 Followers

Questions related from Ali Emre Genç

Atomic descripton in Lammps data file?

Hello Dear Lammps Experts and Users, Nowadays, I try to implement UFF4MOF force field parameters into *.off file to usage in Forcite and Sorption Modules in Materials Studio (Figure-1 and...

14 March 2025 6,321 0 View

Missing Mn-3d projwfc data, excess charge and floating occupation number in vanderbilt pp in quantum espresso?

Hi all, I am doing some preliminary calculations on quantum espresso about TMN4 structures on defective graphene layer (26 carbon, 4 nitrogen, 1 transition metal atom). While geometric features...

11 May 2020 7,089 0 View